In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles

Prafullya Kumar Mudi,Rajani Kanta Mahato,Himanshu Verma,Subhra Jyoti Panda,Chandra Sekhar Purohit,Om Silakari,Bhaskar Biswas

Journal of Molecular Structure（2022）

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摘要

•Design and synthesis of a series of hetero-cycle substituted benzimidazoles.•Straightforward and green-synthetic route.•SARS-CoV-2 screening activities against main protease and non-structural proteins.•X-ray structure of the thiophene-substituted benzimidazole.

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关键词

1,2-disubstituted benzimidazole,Crystal structure,In silico anti-SARS-CoV-2 screening activity,MD simulations,Molecular docking,Green synthesis

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